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All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: B2PLYP=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-238.113708
Energy at 298.15K 
HF Energy-237.964454
Nuclear repulsion energy69.878074
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3173 3009 39.30      
2 A' 1194 1133 83.54      
3 A' 1052 998 12.57      
4 A' 539 511 4.41      
5 A" 1391 1319 88.46      
6 A" 1218 1155 183.42      

Unscaled Zero Point Vibrational Energy (zpe) 4283.3 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 4062.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G*
ABC
2.24515 0.36159 0.31627

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.509 0.000
H2 -0.730 1.289 0.000
F3 0.030 -0.241 1.103
F4 0.030 -0.241 -1.103

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08961.33391.3339
H21.08962.03402.0340
F31.33392.03402.2055
F41.33392.03402.2055

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 113.748 H2 C1 F4 113.748
F3 C1 F4 111.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability